Crystallography Open Database

Information card for entry 4300842

Preview

Coordinates	4300842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H77 Cu3 I3 N P6 S
Calculated formula	C83 H77 Cu3 I3 N P6 S
SMILES	[Cu]12345[Cu]67([Cu]1(I)(Sc1[nH+]cccc1)([P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]7(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([I]2[I]36)[P](CC[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Versatility of Heterocyclic Thioamides in the Construction of a Trinuclear Cluster [Cu3I3(dppe)3(SC5H4NH)] and CuILinear Polymers {Cu6(SC5H4NH)6I6}n.2nCH3CN and {CuI6(SC3H6N2)6X6}n (X = Br, I)
Authors of publication	Tarlok S. Lobana; Ritu Sharma; Renu Sharma; Sheetal Mehra; Alfonso Castineiras; Peter Turner
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1914 - 1921
a	11.6109 ± 0.0018 Å
b	23.191 ± 0.004 Å
c	32.917 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8864 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1814
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.2126
Goodness-of-fit parameter for all reflections included in the refinement	0.822
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179046 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/08.	4300842.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300842.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300842.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4300842.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4300842.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	4300842.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300842.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300842.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300842.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300842.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300842.cif